butyl 3-chloropropanoate

• ChemBase ID: 79384
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: O=C(CCCl)OCCCC
• Canonical SMILES: CCCCOC(=O)CCCl
• InChI: InChI=1S/C7H13ClO2/c1-2-3-6-10-7(9)4-5-8/h2-6H2,1H3
• InChIKey: KRZKQEQBZXWCDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 3-chloropropanoate
• IUPAC Traditional name: butyl 3-chloropropanoate
• Synonyms: Butyl 3-chloropropionate; Butyl 3-chloropropanoate

Database IDs

• CAS Number: 27387-79-7
• MDL Number: MFCD00829010
• PubChem SID: 162044147
• PubChem CID: 123423

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.020804
• LogD (pH = 7.4): 2.020804
• Log P: 2.020804
• Molar Refractivity: 40.739 cm^3
• Polarizability: 16.25516 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant